(2-methoxyethyl)[(1-methyl-1H-pyrrol-2-yl)methyl]amine

• ChemBase ID: 125005
• Molecular Formular: C9H16N2O
• Molecular Mass: 168.23614
• Monoisotopic Mass: 168.12626314
• SMILES: n1(c(ccc1)CNCCOC)C
• Canonical SMILES: COCCNCc1cccn1C
• InChI: InChI=1S/C9H16N2O/c1-11-6-3-4-9(11)8-10-5-7-12-2/h3-4,6,10H,5,7-8H2,1-2H3
• InChIKey: CJGDDTUSCTYPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)[(1-methyl-1H-pyrrol-2-yl)methyl]amine
• IUPAC Traditional name: (2-methoxyethyl)[(1-methylpyrrol-2-yl)methyl]amine
• Synonyms: 2-methoxy-N-((1-methyl-1H-pyrrol-2-yl)methyl)ethanamine

Database IDs

• PubChem SID: 162219358
• PubChem CID: 4721346

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.155754
• LogD (pH = 7.4): -0.5134864
• Log P: 0.7081804
• Molar Refractivity: 49.8825 cm^3
• Polarizability: 19.377401 Å^3
• Polar Surface Area: 26.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true